2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

C26H23N3O2S — CID 2926721

IUPAC2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
SMILESC=CCn1c(SC(C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C26H23N3O2S/c1-3-18-29-25(21-16-10-11-17-22(21)31-2)27-28-26(29)32-24(20-14-8-5-9-15-20)23(30)19-12-6-4-7-13-19/h3-17,24H,1,18H2,2H3
InChIKeyZLPXLILHGYTHOS-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.86
Rot. Bonds9

About 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone (PubChem CID 2926721) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
PubChem CID2926721
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
SMILESC=CCn1c(SC(C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C26H23N3O2S/c1-3-18-29-25(21-16-10-11-17-22(21)31-2)27-28-26(29)32-24(20-14-8-5-9-15-20)23(30)19-12-6-4-7-13-19/h3-17,24H,1,18H2,2H3
InChIKeyZLPXLILHGYTHOS-UHFFFAOYSA-N
XLogP5.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone (CID 2926721) is 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone is C=CCn1c(SC(C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The InChIKey is ZLPXLILHGYTHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-3-18-29-25(21-16-10-11-17-22(21)31-2)27-28-26(29)32-24(20-14-8-5-9-15-20)23(30)19-12-6-4-7-13-19/h3-17,24H,1,18H2,2H3.
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone has a molecular weight of 441.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone is sourced from PubChem (CID 2926721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).